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Summary of the modelling and MD simulation of P10 bound to the MHC-II allele. (A) Crystal structure of the complex template (PDB id 1t5x), and the mutation strategy to generate the bound P10 sequence by replacing position-by-position the amino acids from the peptide template. (B) Formation of the β-sheet fragment between P10 and MHC-II after 200 ns MD simulation (highlighted by a circle). (C) C-alpha RMSD of the peptide core from the initial structure for two MD replicas.
